3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one

C29H27F2N7O — CID 1157095

About 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one

3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 1157095) has the molecular formula C29H27F2N7O and a molecular weight of 527.58 g/mol. Its IUPAC name is 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
• PubChem CID: 1157095
• Molecular Formula: C29H27F2N7O
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.22
• IUPAC Name: 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
• SMILES: Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(c4ccccc4F)CC3)cc2c1
• InChI: InChI=1S/C29H27F2N7O/c1-19-6-11-25-21(16-19)17-23(29(39)32-25)27(28-33-34-35-38(28)18-20-7-9-22(30)10-8-20)37-14-12-36(13-15-37)26-5-3-2-4-24(26)31/h2-11,16-17,27H,12-15,18H2,1H3,(H,32,39)/t27-/m0/s1
• InChIKey: XLPNYEMYTKYGSP-MHZLTWQESA-N
• XLogP: 4.06
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one (CID 1157095) is 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(c4ccccc4F)CC3)cc2c1.

What is the InChIKey of 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one?

The InChIKey is XLPNYEMYTKYGSP-MHZLTWQESA-N. The full InChI is InChI=1S/C29H27F2N7O/c1-19-6-11-25-21(16-19)17-23(29(39)32-25)27(28-33-34-35-38(28)18-20-7-9-22(30)10-8-20)37-14-12-36(13-15-37)26-5-3-2-4-24(26)31/h2-11,16-17,27H,12-15,18H2,1H3,(H,32,39)/t27-/m0/s1.

What are the key properties of 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one?

3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 527.58 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1157095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).